Welcome to my blog! As a computational chemist, I'm excited to share my knowledge and passion with you through my blogs on computational and AI chemistry. Let's learn and explore together!

Constrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during Relaxation

Fixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...

High-throughput Computational Modeling Toolkits (continue to update)

This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...

Compile VASPsol codes into VASP

VASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...

Transition State search using CI-NEB by VASP-VTST

The transition state (TS) of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state...

Generate Quasirandom Doping Structure with MCSQS method implemented by ATAT

Introduction Generating the model of a randomly disordered solid solution phase has alway been a hard nut to crack. The MCSQS (Monte...

An Easy Way to Draw Core-Shell Structures using PPT

Drawing 3D core-shell structures could be a hard nut to crack for many beginners. Here I share an easy way to do it, just follow a few...

Tutorial on installing Alamode on a Linux Machine

Introduction ALAMODE is an open source software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids....

Fix Gaussian Error Messages (Continuous update)

Gaussian (v.03, 09, 16) is a popular computational chemistry software for quantum chemical calculations. Despite its many benefits, users...